methyl 2-[1-(2,2-difluoroethyl)azetidin-3-yl]acetate

• ChemBase ID: 246828
• Molecular Formular: C8H13F2NO2
• Molecular Mass: 193.1911264
• Monoisotopic Mass: 193.0914351
• SMILES: N1(CC(C1)CC(=O)OC)CC(F)F
• Canonical SMILES: COC(=O)CC1CN(C1)CC(F)F
• InChI: InChI=1S/C8H13F2NO2/c1-13-8(12)2-6-3-11(4-6)5-7(9)10/h6-7H,2-5H2,1H3
• InChIKey: SMMNZNZCVCPDRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[1-(2,2-difluoroethyl)azetidin-3-yl]acetate
• IUPAC Traditional name: methyl 2-[1-(2,2-difluoroethyl)azetidin-3-yl]acetate
• Synonyms: methyl 2-[1-(2,2-difluoroethyl)azetidin-3-yl]acetate

Database IDs

• PubChem SID: 164302738
• PubChem CID: 71758083

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.23118831
• LogD (pH = 7.4): 0.29362747
• Log P: 0.29448453
• Molar Refractivity: 42.8968 cm^3
• Polarizability: 16.650888 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.146

Product Information

• Purity: 95%